[CP2K:5611] Total number of electrons is not accurate

markus... at gmail.com markus... at gmail.com
Tue Sep 2 13:22:02 UTC 2014


I have thought about the RUN_TYPE ENERGY convergence. I think, that to get 
the convergence in the SCF calculation step can not be the solution, 
because this warning and error messages occur during the SCF step. For 
comparison, i have attached the input- and output-file of a single point 
calculation of a smaller system. There the warning and the error messages 
(s. above) also occurs.

Regarding OT I have heard, that the use of OT for my systems is not 
advisable for systems with a small band gap like this transition metal 
system. Therefore I do not want to use it.

It would be very nice, if someone can help me. Is there someone, who knows 
the warning or the error messages?

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